Related Experiment Video
Updated: Feb 16, 2026

Detecting the Water-soluble Chloride Distribution of Cement Paste in a High-precision Way
Published on: November 21, 2017
High precision determination of the melting points of water TIP4P/2005 and water TIP4P/Ice models by the direct
M M Conde1, M Rovere1, P Gallo1
1Dipartimento di Matematica e Fisica, Università Roma Tre, Via della Vasca Navale 84, 00146 Roma, Italy.
Abstract:
An exhaustive study by molecular dynamics has been performed to analyze the factors that enhance the precision of the technique of direct coexistence for a system of ice and liquid water. The factors analyzed are the stochastic nature of the method, the finite size effects, and the influence of the initial ice configuration used. The results obtained show that the precision of estimates obtained through the technique of direct coexistence is markedly affected by the effects of finite size, requiring systems with a large number of molecules to reduce the error bar of the melting point. This increase in size causes an increase in the simulation time, but the estimate of the melting point with a great accuracy is important, for example, in studies on the ice surface. We also verified that the choice of the initial ice Ih configuration with different proton arrangements does not significantly affect the estimate of the melting point. Importantly this study leads us to estimate the melting point at ambient pressure of two of the most popular models of water, TIP4P/2005 and TIP4P/Ice, with the greatest precision to date.
Related Concept Videos
States of Water
Water freezes when the intermolecular forces are greater than the kinetic energy. Unlike most other substances, water is less dense in its solid state than in its liquid state. This is because each water molecule can form...
The Water Cycle
Water and Mineral Acquisition
Quality of Water
Phase Transitions: Melting and Freezing
Regulation of Water Intake

